1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 329346
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2CC(CC2)CCC)CC1)CC
• Canonical SMILES: CCCC1CCN(C1)Cc1nnn(c1)C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C17H31N5O2S/c1-3-5-15-6-9-20(12-15)13-16-14-22(19-18-16)17-7-10-21(11-8-17)25(23,24)4-2/h14-15,17H,3-13H2,1-2H3
• InChIKey: JYTPJUAOXIUIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 1-(ethanesulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• 别名: 1-(ethylsulfonyl)-4-{4-[(3-propylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3004925
• LogD (pH = 7.4): 0.42650855
• Log P: 0.9607428
• 摩尔折射率: 110.7492 cm^3
• 极化性: 39.282135 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6